Nature Communications (Feb 2017)

Dynamical barrier and isotope effects in the simplest substitution reaction via Walden inversion mechanism

  • Zhiqiang Zhao,
  • Zhaojun Zhang,
  • Shu Liu,
  • Dong H Zhang

DOI
https://doi.org/10.1038/ncomms14506
Journal volume & issue
Vol. 8, no. 1
pp. 1 – 7

Abstract

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The H+CH4substitution reaction is the simplest reaction occurring via the Walden inversion mechanism. Here, the authors perform a theoretical study of the reaction and uncover the important effect of the umbrella motion of the non-reacting methyl group on the reaction dynamics.